Geometry & MOs

Info

ID:	34671
PubChem CID:	7978805
Reduced:	ClN3O4C20H24 (1)
Stoich.:	AB3C4D20E24 (1)
Weight, g/mol:	389.150619
ΔH_f, kcal/mol:	-122.6
Dipole, Da:	6.63
IP(EA), eV:	-8.59(-1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[2-(3-methylanilino)-2-oxoethyl] (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate

Drug info:

PubChemData

Smile

CCCCN1C(=C(C(=N1)C)/C=C/C(=O)OCC(=O)NC2=CC(=CC=C2)OC)Cl

DOS

IR

Vibrations